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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | N-(2-Chlorophenyl)-2-{[5-(methoxymethyl)-4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C22H19ClN4O2S

N-(2-Chlorophenyl)-2-{[5-(methoxymethyl)-4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID1090786

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, N-(2-chlorophenyl)-2-[[5-(methoxymethyl)-4-(1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Chlorophenyl)-2-{[5-(methoxymethyl)-4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-{[5-(méthoxyméthyl)-4-(1-naphtyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2-{[5-(methoxymethyl)-4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
824971-32-6 [RN]
N-(2-chlorophenyl)-2-[[5-(methoxymethyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(2-chlorophenyl)-2-[5-(methoxymethyl)-4-naphthyl(1,2,4-triazol-3-ylthio)]acetamide
N-(2-chlorophenyl)-2-{[5-(methoxymethyl)-4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
N-(2-chlorophenyl)-2-{[5-(methoxymethyl)-4-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01124619 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4880.87
    ACD/KOC (pH 5.5): 15199.07
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4880.77
    ACD/KOC (pH 7.4): 15198.77
    Polar Surface Area: 94 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 324.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-015  (Modified Grain method)
    Subcooled liquid VP: 6.2E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.977
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99255 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -18.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2190
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9597  (months      )
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3749
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5020
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.27E-010 Pa (6.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  1.33E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2406 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.721E+005
      Log Koc:  5.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.957 (BCF = 90.6)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.658E+016  hours   (4.024E+015 days)
    Half-Life from Model Lake : 1.054E+018  hours   (4.39E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75e-008       4.82         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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